2-{3-[2-(1H-indol-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile

• ChemBase ID: 234410
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: n1c(noc1CC#N)CCn1ccc2c1cccc2
• Canonical SMILES: N#CCc1onc(n1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C14H12N4O/c15-8-5-14-16-13(17-19-14)7-10-18-9-6-11-3-1-2-4-12(11)18/h1-4,6,9H,5,7,10H2
• InChIKey: GEEZOSKDOOZZIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(1H-indol-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• IUPAC Traditional name: 2-{3-[2-(indol-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• Synonyms: {3-[2-(1H-indol-1-yl)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile

Database IDs

• MDL Number: MFCD06357344
• PubChem SID: 164290320
• PubChem CID: 2507757

CALCULATED PROPERTIES

• Acid pKa: 9.94567
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5601232
• LogD (pH = 7.4): 2.5589066
• Log P: 2.5601387
• Molar Refractivity: 71.2441 cm^3
• Polarizability: 27.274427 Å^3
• Polar Surface Area: 67.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.239

Product Information

• Purity: 95%